Protein–ligand interactions from a quantum fragmentation perspective: The case of the SARS-CoV-2 main protease interacting with α-ketoamide inhibitors

I am happy to share a new publication "Protein–ligand Interactions from a Quantum Fragmentation Perspective: The Case of the SARS-CoV-2 Main Protease Interacting with α-Ketoamide Inhibitors". This paper combines two cutting edge techniques: linear-scaling Density Functional Theory and polarizable forcefields. We spend a lot of time trying to understand how coherent of a picture they provide. Finally, we use them together to get some insight into the design of new medicines for COVID-19.

On an unrelated note, I spent the first week of June in Tromsø, Norway for Numerical Methods in Quantum Chemistry 2023. This was a really nice workshop, with plenty of great talks and lots of deep discussions. Perhaps the highlight was a lengthy keynote by Edward Valeev or to hear about the recent interests of Gregory Beylkin. There were tutorials as well, including one we ran on BigDFT.

Photo of Tromsø

It was quite exciting to visit Tromsø. It is located so far north that we could enjoy the midnight sun, at least on the few days it wasn't raining! I didn't know much about Norway before going, only what I remembered from visiting Disneyworld as a kid. Somehow it to delivered on the polar bears, fjords, trolls, boats, and bakeries. Everywhere you can hear seagulls, which awoke some kind of childhood memory. The only thing missing was a stave church, which I can leave as motivation to hopefully visit the rest of Norway someday. No blog post about Norweigian style coffee this time, though I can say I drank some excellent stuff there, especially at a cafe called Tøllefsenhjørnet in town.